N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide

C13H17N5O — CID 114482991

IUPACN'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNc1cnn(C)c1
InChIInChI=1S/C13H17N5O/c1-9-5-10(13(14)17-19)3-4-11(9)6-15-12-7-16-18(2)8-12/h3-5,7-8,15,19H,6H2,1-2H3,(H2,14,17)
InChIKeyACIMODJRHHLPAK-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.44
Rot. Bonds4

About N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide

N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide (PubChem CID 114482991) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide
PubChem CID114482991
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC NameN'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CNc1cnn(C)c1
InChIInChI=1S/C13H17N5O/c1-9-5-10(13(14)17-19)3-4-11(9)6-15-12-7-16-18(2)8-12/h3-5,7-8,15,19H,6H2,1-2H3,(H2,14,17)
InChIKeyACIMODJRHHLPAK-UHFFFAOYSA-N
XLogP1.44
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(anilinomethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482639
N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-3-yl)amino]methyl]benzenecarboximidamide
CID 114482992
4-[(3,4-dichloroanilino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482665
3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide
CID 102667180
N'-hydroxy-4-[(2-iodoanilino)methyl]-3-methylbenzenecarboximidamide
CID 114482726
N-[(2-bromo-4-methylphenyl)methyl]-1-methylpyrazol-4-amine
CID 115556752
4-[(cyclopentylamino)methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482642
4-[[(1-methylpyrazol-4-yl)amino]methyl]benzene-1,2,3-triol
CID 103953341
N'-hydroxy-3-methyl-4-[[(1-methylimidazol-2-yl)methylamino]methyl]benzenecarboximidamide
CID 114482818
N'-hydroxy-4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzenecarboximidamide
CID 114482743
4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482972
N'-hydroxy-3-methyl-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 114537185

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide (CID 114482991) is N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CNc1cnn(C)c1.
What is the InChIKey of N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is ACIMODJRHHLPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-9-5-10(13(14)17-19)3-4-11(9)6-15-12-7-16-18(2)8-12/h3-5,7-8,15,19H,6H2,1-2H3,(H2,14,17).
What are the key properties of N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide?
N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 259.31 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-4-[[(1-methylpyrazol-4-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 114482991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).